Fenpropathrin_CONF146_water

Title:	Fenpropathrin_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459510
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF146_water
O	0.027584	2.606854	0.494256
O	0.893704	0.563529	0.707225
O	-2.820127	-2.273363	-0.851195
N	-1.232999	1.077466	3.262542
C	3.669067	1.912515	0.190221
C	3.137400	1.765888	-1.198203
C	2.248123	2.382160	-0.112113
C	3.930878	0.698878	1.052847
C	4.653215	3.017693	0.508900
C	3.583308	2.716351	-2.287736
C	2.822309	0.402361	-1.767781
C	1.044782	1.719198	0.392626
C	-1.250446	2.102337	0.856355
C	-1.828811	1.194065	-0.206231
C	-1.216928	1.498779	2.192563
C	-2.075570	-0.150754	0.022319
C	-2.082113	1.752548	-1.454951
C	-2.543392	-0.943931	-1.017178
C	-2.569841	0.952660	-2.475779
C	-2.792307	-0.400146	-2.268114
C	-2.032391	-3.057337	-0.044256
C	-2.674322	-4.072123	0.651650
C	-0.653808	-2.900544	0.039776
C	-1.929112	-4.937295	1.439558
C	0.075700	-3.765469	0.843510
C	-0.553499	-4.785633	1.544547
H	2.135168	3.457491	-0.193074
H	4.966293	0.382216	0.913284
H	3.809107	0.949533	2.108046
H	3.300237	-0.158580	0.844186
H	4.648367	3.225205	1.580446
H	5.667081	2.716344	0.237759
H	4.435651	3.953373	-0.002080
H	2.853282	2.727068	-3.098958
H	3.702970	3.742614	-1.947153
H	4.536416	2.390822	-2.709637
H	3.711765	0.004288	-2.260278
H	2.498637	-0.335476	-1.039890
H	2.040161	0.481477	-2.525169
H	-1.875871	2.994275	0.942823
H	-1.896966	-0.586540	0.997368
H	-1.899798	2.804986	-1.631261
H	-2.771116	1.382350	-3.447765
H	-3.160750	-1.029308	-3.068074
H	-3.748135	-4.184396	0.572807
H	-0.144690	-2.118298	-0.508801
H	-2.432280	-5.728915	1.978875
H	1.148145	-3.639933	0.913710
H	0.023972	-5.456719	2.165983

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.353866
O1	C13	1.420920
O2	C12	1.207215
O3	C21	1.373424
O3	C18	1.368036
N4	C15	1.150051
C5	C6	1.493951
C5	C7	1.526779
C5	C9	1.513777
C5	C8	1.511815
C6	C7	1.533035
C6	C10	1.513042
C6	C11	1.510929
C7	H27	1.084274
C7	C12	1.463663
C8	H29	1.091376
C8	H28	1.091713
C8	H30	1.084657
C9	H31	1.091465
C9	H32	1.091903
C9	H33	1.088086
C10	H35	1.087902
C10	H36	1.091964
C10	H34	1.091391
C11	H38	1.085814
C11	H37	1.091855
C11	H39	1.091628
C13	C14	1.512796
C13	C15	1.466580
C13	H40	1.092788
C14	C16	1.386241
C14	C17	1.391175
C16	H41	1.082834
C16	C18	1.388719
C17	C19	1.385565
C17	H42	1.082566
C18	C20	1.386543
C19	H43	1.081620
C19	C20	1.386615
C20	H44	1.082373
C21	C23	1.390013
C21	C22	1.387858
C22	H45	1.082541
C22	C24	1.387321
C23	H46	1.082611
C23	C25	1.387900
C24	C26	1.387925
C24	H47	1.081990
C25	H48	1.082047
C25	C26	1.388553
C26	H49	1.081671

Solvation input


CPCM Dielectric	-0.03516121Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68278465	Eh
Nuclear Repulsion	2299.80223376	Eh
Electronic Energy	-3432.48501841	Eh
One Electron Energy	-6109.57030751	Eh
Two Electron Energy	2677.08528910	Eh
Potential Energy	-2260.33661685	Eh
Kinetic Energy	1127.65383220	Eh
Virial Ratio	2.00445966
Dispersion correction	-0.025505836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.82808	-28.86856	0.95952
y	7.33449	-5.72180	1.61269
z	-8.88647	6.74508	-2.14139
μ [Debye]			7.23721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68278465	Eh
Final Single Point Energy	-1132.70829049
CPCM Dielectric	-0.03516121	Eh
Nuclear Repulsion	2299.80223376	Eh
Dispersion correction	-0.025505836	Eh

Report data

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